MMsINC Database Search


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MMsINC code: MMs03332018

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O(C)c1cc(O)c(cc1)\C=C\C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C17H16O4/c1-20-14-7-3-12(4-8-14)16(18)10-6-13-5-9-15(21-2)11-17(13)19/h3-11,19H,1-2H3/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.282 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -3.70232	SlogP: 3.3055	Reactive groups: 1

Topological Properties
Globularity: 0.00563372	Sterimol/B1: 2.28051	Sterimol/B2: 2.3793	Sterimol/B3: 2.41175
Sterimol/B4: 7.08272	Sterimol/L: 16.9049

Surface and Volume Properties
Accessible surface: 541.364	Positive charged surface: 347.242	Negative charged surface: 194.122	Volume: 276.75
Hydrophobic surface: 441.949	Hydrophilic surface: 99.415

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.